GENERAL INFO

Title: 000256908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -831.646570242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5158 5.8795 0.2636 14.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9094 -98.6339 -104.2011 -10.1078 1.1473 -0.8842

JOB |

Energies

Energy Value Units
SCF Done: -831.646563036 Eh
Zero-point correction 0.206235 Eh
Thermal correction to Energy 0.220900 Eh
Thermal correction to Enthalpy 0.221844 Eh
Thermal correction to Gibbs Free Energy 0.163562 Eh
Sum of electronic and zero-point Energies -831.440328 Eh
Sum of electronic and thermal Energies -831.425663 Eh
Sum of electronic and thermal Enthalpies -831.424719 Eh
Sum of electronic and thermal Free Energies -831.483001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5444 5.8191 -0.0328 14.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9518 -98.8757 -104.1307 10.8640 1.4987 1.1014

Report data Creative Commons License
This HTML file Creative Commons License